2-[1-[1-(3-ethylphenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-2,3-dihydroindol-5-yl]benzenesulfonamide

C27H23F3N4O3S — CID 22980828

IUPAC2-[1-[1-(3-ethylphenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-2,3-dihydroindol-5-yl]benzenesulfonamide
SMILESCCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)N2CCc3cc(-c4ccccc4S(N)(=O)=O)ccc32)c1
InChIInChI=1S/C27H23F3N4O3S/c1-2-17-6-5-7-20(14-17)34-23(16-25(32-34)27(28,29)30)26(35)33-13-12-19-15-18(10-11-22(19)33)21-8-3-4-9-24(21)38(31,36)37/h3-11,14-16H,2,12-13H2,1H3,(H2,31,36,37)
InChIKeyCHYDMSSYHNGNTA-UHFFFAOYSA-N
MW540.57 g/mol
LogP4.97
Rot. Bonds5

About 2-[1-[1-(3-ethylphenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-2,3-dihydroindol-5-yl]benzenesulfonamide

2-[1-[1-(3-ethylphenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-2,3-dihydroindol-5-yl]benzenesulfonamide (PubChem CID 22980828) has the molecular formula C27H23F3N4O3S and a molecular weight of 540.57 g/mol. Its IUPAC name is 2-[1-[1-(3-ethylphenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-2,3-dihydroindol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[1-[1-(3-ethylphenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-2,3-dihydroindol-5-yl]benzenesulfonamide
PubChem CID22980828
Molecular FormulaC27H23F3N4O3S
Molecular Weight540.57 g/mol
Exact Mass540.14
IUPAC Name2-[1-[1-(3-ethylphenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-2,3-dihydroindol-5-yl]benzenesulfonamide
SMILESCCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)N2CCc3cc(-c4ccccc4S(N)(=O)=O)ccc32)c1
InChIInChI=1S/C27H23F3N4O3S/c1-2-17-6-5-7-20(14-17)34-23(16-25(32-34)27(28,29)30)26(35)33-13-12-19-15-18(10-11-22(19)33)21-8-3-4-9-24(21)38(31,36)37/h3-11,14-16H,2,12-13H2,1H3,(H2,31,36,37)
InChIKeyCHYDMSSYHNGNTA-UHFFFAOYSA-N
XLogP4.97
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.57
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(3-ethylphenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-2,3-dihydroindol-5-yl]benzenesulfonamide?
The IUPAC name of 2-[1-[1-(3-ethylphenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-2,3-dihydroindol-5-yl]benzenesulfonamide (CID 22980828) is 2-[1-[1-(3-ethylphenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-2,3-dihydroindol-5-yl]benzenesulfonamide.
What is the SMILES notation for 2-[1-[1-(3-ethylphenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-2,3-dihydroindol-5-yl]benzenesulfonamide?
The canonical SMILES for 2-[1-[1-(3-ethylphenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-2,3-dihydroindol-5-yl]benzenesulfonamide is CCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)N2CCc3cc(-c4ccccc4S(N)(=O)=O)ccc32)c1.
What is the InChIKey of 2-[1-[1-(3-ethylphenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-2,3-dihydroindol-5-yl]benzenesulfonamide?
The InChIKey is CHYDMSSYHNGNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O3S/c1-2-17-6-5-7-20(14-17)34-23(16-25(32-34)27(28,29)30)26(35)33-13-12-19-15-18(10-11-22(19)33)21-8-3-4-9-24(21)38(31,36)37/h3-11,14-16H,2,12-13H2,1H3,(H2,31,36,37).
What are the key properties of 2-[1-[1-(3-ethylphenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-2,3-dihydroindol-5-yl]benzenesulfonamide?
2-[1-[1-(3-ethylphenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-2,3-dihydroindol-5-yl]benzenesulfonamide has a molecular weight of 540.57 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(3-ethylphenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-2,3-dihydroindol-5-yl]benzenesulfonamide is sourced from PubChem (CID 22980828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).